2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione

C23H17ClN2O4 — CID 3485616

IUPAC2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione
SMILESCCOc1cccc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O
InChIInChI=1S/C23H17ClN2O4/c1-2-30-20-9-5-6-14(21(20)27)13-25-19-11-10-15(12-18(19)24)26-22(28)16-7-3-4-8-17(16)23(26)29/h3-13,27H,2H2,1H3/b25-13+
InChIKeyAUMAIWDTYARHPR-DHRITJCHSA-N
MW420.85 g/mol
LogP5.00
Rot. Bonds5

About 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione

2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione (PubChem CID 3485616) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione
PubChem CID3485616
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione
SMILESCCOc1cccc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O
InChIInChI=1S/C23H17ClN2O4/c1-2-30-20-9-5-6-14(21(20)27)13-25-19-11-10-15(12-18(19)24)26-22(28)16-7-3-4-8-17(16)23(26)29/h3-13,27H,2H2,1H3/b25-13+
InChIKeyAUMAIWDTYARHPR-DHRITJCHSA-N
XLogP5.00
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione (CID 3485616) is 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione is CCOc1cccc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O.
What is the InChIKey of 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione?
The InChIKey is AUMAIWDTYARHPR-DHRITJCHSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-2-30-20-9-5-6-14(21(20)27)13-25-19-11-10-15(12-18(19)24)26-22(28)16-7-3-4-8-17(16)23(26)29/h3-13,27H,2H2,1H3/b25-13+.
What are the key properties of 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione?
2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione has a molecular weight of 420.85 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 3485616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).